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The present work investigated the effect of rice, chickpea flour, mango peel powder, and guar gum addition on nutritional and functional properties of gluten-free pasta. Experiments were conducted to formulate protein-fortified gluten-free pasta using rice and chickpea flour at different proportions (90:10, 80:20, and 70:30) as base flour ingredients. This mixture was incorporated with mango peel powder to enhance the phytonutrients, and guar gum as a binding agent. The three best pasta samples were selected based on the cooking qualities, colour, and overall acceptability of 27 formulations. The optimised proportions of ingredients were estimated to be 80:20 of base flour and mango peel powder, and guar gum to be 10 and 4.5% of base flour. The optimised sample was found to possess 11.36 ± 0.42% protein content, 1.04 ± 0.01% ash content, 154.17 ± 2.42 mg GAE/100 g total phenolic content, 72.53 ± 0.84% radical scavenging activity, and a sensory score of 8.33 ± 0.65 as overall acceptability. The microstructural and FTIR analyses of the novel pasta exhibited a composite starch-protein matrix due to the incorporation of mango peel powder. Therefore, this novel pasta with low-cost ingredients could be commercially viable, and used as a dietetic alternative for people with celiac disease. [ABSTRACT FROM AUTHOR]

Bacillus species are ubiquitous and diverse both in the terrestrial and marine ecosystems. In this investigation, predominant Bacillus species from sea water of three different sites of Orissa Coast were isolated and identified. In total, 16 Bacillus species were identified using morpho-physiological and biochemical characterisation. These identified bacterial strains include B. fastidiosus (CMB1), B. alvei (CMB2), B. coagulans (CMB3), B. marinus (CMB5), B. mycoides (CMB8), B. coagulans (PMB1), B. circulans (PMB2), B. cereus (PMB3), B. subtilis (PMB4), B. alcalophilus (GMB1), B. licheniformics (GMB2), B. polymyxa (GMB3) and B. pumilus (GMB4). The isolates CMB4, CMB6 and CMB7 were identified only up to genus level. These isolates were further screened for their salt tolerance and growth under varied temperature and pH conditions. Ability of these strains to produce extracellular enzymes such as protease, amylase, lipase, gelatinase, casein hydrolase, lecithinase, chitinase and pectinase were also screened and found that most of the Bacillus spp. possess extracellular enzymes.

We report the lattice parameter variation and the band gap tuning of CdO with Ca by preparing thermodynamically stable Cd1-xCaxO solid solution in the entire composition range 0≤x≤1. The functional dependence of the lattice parameter on Ca concentration is found to deviate from Vegard's law. The principal band gap is found to vary nonmonotonically over a wide range, from 1.4 to 3.9 eV for 0≤x≤0.8. First principles density functional theory calculations, using full potential linearized augmented plane wave methods also predict a nonlinear variation for the lattice parameter and the optical band gap with Ca concentration. From these calculations, contributions from volume deformation, electron transfer, and structural relaxation are estimated and the results are compared with experiments. [ABSTRACT FROM AUTHOR]

Objectives: Lung adenocarcinoma (LUAD) is a malignant tumor originating from the bronchial mucosa or glands of the lung, with the fastest increasing morbidity and mortality. Therefore, the prognosis of lung cancer remains poor. Glycerol-3-phosphate dehydrogenase 2 (GPD2) is a widely existing protein pattern sequence in biology and is closely related to tumor progression. The therapy values of GPD2 inhibitor in LUAD were unclear. Therefore, we aimed to analyze the therapy values of GPD2 inhibitor in LUAD. Materials and methods: The Cancer Genome Atlas (TCGA)-LUAD database was used to analyze the expression levels of GPD2 in LUAD tissues. The relationship between GPD2 expression and LUAD patient survival was analyzed by Kaplan-Meier method. Moreover, KM04416 as a target inhibitor of GPD2 was used to further investigate the therapy value of GPD2 inhibitor in LUAD cells lines (A549 cell and H1299 cell). The TISIDB website was used to investigate the associations between GPD2 expression and immune cell infiltration in LUAD. Results: The results showed that GPD2 is overexpressed in LUAD tissues and significantly associated with poor survival. KM04416 can suppress the progression of LUAD cells by targeting GPD2. Low expression of GPD2 is related to high infiltration of immune cells. Conclusions: In summary, our present study found that targeting inhibition of GPD2 by KM04416 can suppress LUAD progression via adjusting immune cell infiltration. [ABSTRACT FROM AUTHOR]

Cancer is one of the leading public health concerns globally, and therefore better drugs are required for treatment. Several strategies have been taken to improve the success of drug discovery. Our strategy is the exploration of the organometallic complexes of the platinum group metals as potential anticancer drugs. Organometallic complexes bearing N-heterocyclic carbene (NHC) ligands are getting attention for therapeutic purposes. The synthesis, structure, and anticancer activities of platinum(II)- and gold(III)-N-heterocyclic carbene complexes supported by pro-ligand 1-methyl-2-(pyridylmethyl)imidazo[1,5-a]pyridin-4-ylium hexafluorophosphate, (1.HPF6) are described. Two novel isoelectronic and isostructural complexes, viz. [Pt(1)Cl2] (2) and [Au(1)Cl2][AuCl4] (3), have been synthesized and characterized using a series of spectroscopic techniques. Finally, the square planar geometry of 3 was established by single crystal X-ray diffraction studies. Interestingly, complex 3 possesses Cl–Cl interactions and this is the first organogold complex to bear the same. Molecular docking analysis revealed the highest free binding energy for complex 3 with human-DNA topoisomerase. Finally, in vitro anticancer studies on breast cancer cell line, MDA-MB231, revealed Au(III)–NHC complex 3 is more potent than Pt(II)–NHC complex 2. [ABSTRACT FROM AUTHOR]

The present investigation involved the isolation of a Cr(VI) tolerant fungal (native) isolate (DK04) from Sukinda Chromite Mine, Odisha, exhibiting a tolerance potential of Cr(VI) 300 mg/L for the metal species. The isolate was identified as Trichoderma virens DK04 based on sequencing of the ITS region. The ability of the isolate to reduce and remove Cr(VI) demonstrated that at 100 mg/L concentration of Cr(VI) 99.83% reduction in titer was acheived within 144 hours. SEM, FTIR, EDX, and XRD analysis, reveal deficiency of mycelia pellets for removal of chromium by an adsorption/precipitation mechanism. The isolate DK04, showed promising bioreducing capabilities over a range of temperature (20-400C), pH (5.0-9.0), heavy metals (Zn, Fe, Ni, As) and metabolic inhibitors (phenol and EDTA). The result showed that T. virens isolate has an exceptional potentialto cope with Cr(VI) under stress and has a huge possibility for application performance in Cr(VI) detoxification at Sukinda Chromite Mine as well as other Chromium contaminated sites. [ABSTRACT FROM AUTHOR]

Understanding the species assemblages and migration connectivity of geese species is crucial for their conservation and management. It helps identify important stopover sites, breeding grounds, and wintering areas, allowing for targeted conservation efforts and the preservation of key habitats along their migratory routes. This study was designed to investigate the avian richness and habitat suitability of geese species at wetlands of Punjab, Pakistan. The surveys were conducted from October 2020 to March 2021 and October 2021 to March 2022 on monthly basis using point count method. Five species of geese were recorded at the wetlands including bar-headed goose Anser indicus, with the highest number of individuals (2,701 at eleven sites) followed by greylag goose Anser anser (1,224 at nine sites), cotton pygmy-goose Nettapus coromandelianus (74 at eleven sites), greater white-fronted goose Anser albifrons (46 at five sites) and lesser white-fronted goose Anser erythropus (seven at three sites). Overall, 175 species were recorded at the study sites belonging to 13 orders and 39 families. According to the IUCN red list, 148 species were least concern, 16 were near threatened and 11 were threatened (vulnerable (06), endangered (04) and critically endangered (01)). Habitat suitability index was used to rank the suitability of geese species at various sites from highly suitable to least suitable. Marala Headworks was found to be at the top as per habitat suitability score for all geese species, followed by Chashma, Taunsa and Bajwat. Even if these sites are suitable, they fall short of being highly suitable. Thus, maintenance of these locations must be given top priority in order to conserve the goose species that rely on them. [ABSTRACT FROM AUTHOR]

Due to their large size and obligate nature, Cymothoid isopods inflict a high degree of tissue damage to fish. Still, they are understudied at an ecosystem level despite their global presence and ecological role. In this work, we collected fish host‐isopod parasite data, along with their life history and ecological traits, from the northern part of the east coast of India and investigated patterns in host specialisation and preference of isopod parasites using a trait‐based network perspective. We observed that the region of attachment of the parasite (buccal cavity, branchial cavity, and skin) and host fish ecology (schooling behaviour and habitat characteristics) influenced host specialisation and preference. We found that branchial cavity‐attaching parasites preferred schooling, pelagic fishes, whereas buccal cavity‐attaching parasites preferred mostly non‐schooling, demersal fishes. Skin‐attaching parasites were found to be generalists and had no preference based on our examined host traits. [ABSTRACT FROM AUTHOR]

This paper explores, in detail, how library and information service provision to the South African Astronomical Observatory (SAAO) evolved in the context of the historical development of astronomy in South Africa. It is based on empirical research that collected data through the examination of literature, SAAO archival material as well as via semi-structured interviews with a purposefully selected sample of individuals who are experts in the field of astrophysics or astronomy libraries. The study collected information on the role of library and information services in astronomy and documented the historical significance of the library in the context of astronomical research at the SAAO. This paper aims to contribute toward the existing literature covering the history of the SAAO, close the gap in the literature covering the history of its library and information service, as well as to contribute towards the international history of astronomy. The paper suggests a future library and information service that remains closely tied to exciting developments in astronomical research within an electronically connected research landscape. [ABSTRACT FROM AUTHOR]

The study conducted to know the familiarity and challenges faced by the Ph.D. scholars and Postgraduate students in using the available e-Resources at the Sharda University. It also explains the purpose of using the e-Journals, e-books and online databases and their ability to use the e-resources. [ABSTRACT FROM AUTHOR]

The article presents a study on the fluctuations in the abundance of water birds during different seasons in order to plan conservation strategy at Navkhala Pond near Nagbhid in Maharashtra, India. Topics discussed include data on the mean abundance of water birds, observations on the conservation status of water birds, and gradients in abundance of water bird community.

Developing a Postharvest Loss Index (PHLI) is important for filling the data gap to gain awareness about real economic loss (quantity x price) that occurs due to postharvest losses in the country, and to take measures for enhancing food security. Estimating PHLI for agricultural commodities is a novel concept. Thus, in this study, PHLI for bean, carrot, leeks and beetroot was developed on a monthly basis at the Dambulla Economic Center (DEC), the focal point in the fruit and vegetable value chain in Sri Lanka. Data were collected on the daily postharvest losses and the prices at the DEC during the period of October 2015 to March 2017. Moreover, SARIMA model was employed in the time series analysis to forecast future PHLI values for each vegetable. According to the results, during the months where there was a decreasing trend in the supply of vegetables to the market, the PHLI was relatively low. However, when the supply was high, it showed an increasing trend in the PHLI. The forecasted PHLI values for the beans for the next three months were 74.73, 61.31, and 61.71, while for the carrots the forecasted values were 112.03, 81.28, and 47.67, respectively. Further, the forecasted values for the leeks were 271.33, 194.19 and 174.97, whereas for the beet PHLI values for the next three months were 177.78, 208.15, and 231.9, respectively. As the PHLI of the selected crops showed a seasonal fluctuation, it can be used as the base value to forecast the postharvest loss of a crop to enhance food security. [ABSTRACT FROM AUTHOR]

Sloth bears are non‐carnivorous yet they attack more people than any other bear. They often stand up and charge explosively if a person mistakenly gets too close. Here, we argue that their aggression toward humans is an extension of their behavior toward tigers, which are their only natural predator. Interactions between sloth bears and tigers have not previously been studied because scientists have rarely observed such events. We collected and examined 43 videos or photo documentations of sloth bear–tiger interactions posted on the internet or social media from 2011 to 2023, mainly by tourists visiting tiger parks in India. We observed that sloth bears were most likely to stand up and charge if they first became aware of the tiger at close range (<3 m away). This aggressive–defensive strategy, intended to dissuade the tiger from attacking, appeared to be successful, in that 86% of interactions ended with no contact, whereas four (9%) culminated in the bear's death. We propose that a myrmecophagous diet led to this species' aggressive behavior: (1) their long, blunt front claws, well adapted for digging termites and ants, hamper their ability to climb trees for escape, and (2) they walk with their head down focused on scents underground, and make considerable noise digging and blowing soil, enabling tigers to approach quite closely without being detected. Sloth bears have coexisted with tigers or other (now extinct) large felid predators for their entire evolutionary history. Whereas their aggressive behavior has served them well for millions of years, more recently, people's fear of and retaliation against sloth bears represents a major threat to their survival. Understanding how sloth bears react to tigers provides guidance for reducing attacks on humans, thereby contributing to sloth bear conservation. Our investigation was made possible by passive citizen scientists, who unknowingly collected valuable data. [ABSTRACT FROM AUTHOR]

The present study is an attempt to understand the research output generated in India in the domain of Social Science and Humanities (SSH) during the last decade i.e 2014-2023. The study reveals findings on different scientometric parameters like document wise distribution of publications, year wise distribution of publications, Annual Growth Rate, Relative Growth Rate, Doubling Time, most popular source of publication, authorship pattern and co-occurence pattern of keywords. The mean values for RGR is found to be 0.086 and that of doubling time is 2.32 years indicating that, on average, the number of documents doubles approximately every 2.32 years. The majority of papers (approximately 56.66%) have between 2 to 5 authors, indicating a prevalent trend towards collaborative research within Indian SSH disciplines. Top five dominant categories of publications include Environmental Sciences, Public Environmental Occupational Health, Green Sustainable Science Technology, Environmental Studies and Pscyhiatry. While the "Indian Journal of Psychiatry" emerges as a consistent leader in terms of maximum publications, "Sustainability" emerges out as the recent leader. [ABSTRACT FROM AUTHOR]

The variation in bird variety over geography and time is a common indicator for assessing environmental changes. Traditionally, such data was gathered by experienced observers, but passively collect acoustic data is quickly developing as a viable alternative survey technique. Now-a-days, avifaunal diversity has been decline due to the demolition of natural habitation. The aim of the study to identify avifaunal diversity of Rawanwadi reservoir, Rawamwadi District Bhandara, investigation period was from month of November 2020 to October 2022, in and around of Rawanwadi Reservoir. In the present investigation, a total of 39 species of birds were spotted during the current inquiry near the Rawanwadi reservoir. Based on their habitat, such as Residential Common, Winter Visitor, and Uncommon, the birds were divided into different groups. The Avifaunal diversity have been categories in diverse group’s position on their regular migratory habitat residential are as migratory winter traveler, internal migratory visitor, external migratory visitors and external emigratory visitors. [ABSTRACT FROM AUTHOR]

This article describes benefits of the application of zinc oxide submicron particles (ZnO SMPs), zinc oxide nanoparticles (ZnO NPs) and ZnO NPs combined with silver NPs (ZnO + Ag NPs) in chrysanthemum micropropagation. Single node explants of Chrysanthemum × morifolium (Ramat.) Hemsl. 'UTP Burgundy Gold (UBG)' and 'UTP Pinky Gold (UPG)' were inoculated on the Murashige and Skoog (MS) medium and treated with 100 mg · L−1, 200 mg · L−1, or 400 mg · L−1 ZnO SMPs, ZnO NPs (1.5% H2O), ZnO NPs (6% H2O), ZnO + 0.1% Ag NPs (1.5% H2O), ZnO + 0.1% Ag NPs (6% H2O), ZnO + 1% Ag NPs (1.5% H2O) and ZnO + 1% Ag NPs (6% H2O). Generally, the tested materials stimulated the growth and development of plantlets. In 'UBG', the most prominent treatments affecting increases in the number of leaves, micropropagation coefficient, shoot length and shoot FW/DW weight included 400 mg · L−1 ZnO SMPs and 100 mg · L−1 ZnO NPs (6% H2O). In 'UPG', the treatments with 200 mg · L−1 ZnO + 0.1% Ag NPs (6% H2O) and 200 mg · L−1 ZnO + 1% Ag NPs (6% H2O) were the most successful. The latter treatment stimulated an intensive development of root systems in the two studied cultivars. High values of leaf area, perimeter and width were reported in both cultivars for 400 mg · L−1 ZnO + 1% Ag NPs (6% H2O). As compared to the control, the treated plants were characterised by a similar or, most often, lower content of chlorophylls and carotenoids. The randomly amplified polymorphic DNA (RAPD) and start codon targeted polymorphism (SCoT) marker system analyses of the 400 mg · L−1 ZnO SMPs/ZnO NPs/ZnO + Ag NPs-treated chrysanthemums confirmed their genetic fidelity with the control plants. The obtained results can be implemented in the commercial large-scale production of chrysanthemums. [ABSTRACT FROM AUTHOR]

This study examines the use of electronic databases (e-databases) by faculty members of the Ghana Communication Technology University (GCTU). The study used a descriptive research method. Copies of the questionnaire were used for the data collection. Due to the manageable population, no sampling method was used in this study. The Statistical Package for the Social Sciences (IBM-SPSS 21.0) was used for data analysis. The results showed that most faculty members were aware of the availability of databases in the library. Additionally, the findings established that Emerald, as well as Taylor and Francis, were ranked highly in terms of availability and accessibility. The study identified problems such as difficulty in downloading information as well as poor internet connectivity. Based on the results, the study recommended that library management should address all the challenges that users encounter as soon as possible. [ABSTRACT FROM AUTHOR]

Neighbourhood area network (NAN) performance is analyzed with space shift keying (SSK) modulation and energy harvesting-based cooperative amplify-and-forward (AF) relaying. Wifi-enabled home appliances (HAs) can transfer the information to the utility control centre through the smart meter (SM) in the NAN. The HAs in NAN work on a power-saving mechanism, and they drastically increase the spectral efficiency. The Markov chain dynamically models the number of active HAs in the smart grid (SG) network. Moreover, simultaneous wireless information and power transfer combined with AF relaying-based SM helps overcome the rising demands of SG communication by providing an enhanced data rate, low latency, shorter coverage, widespread connectivity of the massive number of devices along with energy-efficiency. Mathematical expressions for average bit error probability are derived for NAN over mixed Saleh–Valenzuela and Rician fading channel based on the multi-user selection combination. The Monte Carlo simulation verifies the numerical results. The result illustrates that the SG NAN performance can be improved by combining SSK modulation with energy harvesting schemes. [ABSTRACT FROM AUTHOR]

Odonata diversity study was carried out from September 2020 to October 2022 in the Mettur Dam, Salem District. Among the total 40 different species, 27 species were in Anisoptera (dragonflies) and 13 species in Zygoptera (damselflies) under five families. Libellulidae was the largest family recorded (16 species), followed by Coenagrionidae (11), Aeshnidae (2), Lestidae (2) and Gomphidae (1). A migratory species, Pantala flavescens, was the most dominant in numbers throughout the year. Maximum number of individuals was found during September 2020 to September 2021. Odonata diversity was higher in the first season of 2021 than in next second season. Both dragonflies and damselflies mainly used wetlands of the dam ecosystem and agricultural fields rather than shrubland. [ABSTRACT FROM AUTHOR]

The present expeditious advancement of green analytical chemistry (GAC) necessitates the establishment of explicit and succinct GAC principles, which may serve as valuable guidance in the adoption of environment friendly laboratory practises. The current ideas of green chemistry and green engineering need modification to effectively address the requirements of analytical chemistry within the context of GAC. The use of multivariate curve resolution (MCR), parallel factor analysis (PARAFAC), self-weighted alternating trilinear decomposition (SWATLD), and unfolded partial least squares/residual bi-linearization (UPLS/RBL) are prevalent approaches for the examination of process data across several application domains like to detect contaminants in water samples. A special emphasis was placed on circumstances that necessitate sophisticated and customised implementations of multivariate curve resolution. This will involve addressing enhancements in pre-processing techniques, arrangements of data from multiple sets, customised constraints, challenges associated with non-ideal noise structure, and deviations from linearity. The study furthermore covers a thorough analysis of case studies and new developments within the discipline, highlighting the efficacy of green analytical chemistry in the identification of pharmaceutical substances in wastewater. This paper examines the principles, methodologies, instrumental analysis, multivariate algorithms, MCR methods, data set configurations, separation techniques and practical applications of GAC for resource minimization and sustainability. [ABSTRACT FROM AUTHOR]

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With strict enforcement of the legal protection for Asian elephants (Elephas maximus) in China, the elephant population has steadily increased from 146 elephants in 1976 to over 300 elephants in 2023. More elephants occur in highly fragmented and human‐dominated landscapes, resulting in serious human–elephant conflicts (HEC). We investigated the temporal and spatial aspects of HEC in Xishuangbanna Prefecture, China, from 2011‒2015 and 2016‒2020. We analyzed the characteristics of crop raiding, property damage, and human injury and death by elephants. Then, we employed a multi‐model ensemble forecasting framework to perform a risk assessment, and compared the changes in HEC hotspots to explore the factors influencing conflict. Our data revealed that 91,311 HEC compensations were recorded from 2011‒2020 with a total compensation amount of 127.01 million yuan (17.40 million USD), 89.75% of which was crop compensation. Areas of risk in 2011‒2015 and 2016‒2020 were 2,505 km2 and 3,157 km2, respectively, with an increase in area of 26.01%. The HEC risk areas were mainly distributed in nature reserves and surrounding areas, and >65% of the risk areas were located in land‐use types dominated by artificial planting. Distance to farmland, distance to sparse wood, and slope had the greatest relative importance in the risk model evaluation. The mitigation measures that we recommend include strengthening the monitoring system for Asian elephants in areas with current and potential HEC risks; improving compensation mechanisms, such as determining accurate annual premiums, establishing a shared loss compensation mechanism, and ensuring a fair, transparent, and timely compensation process; and proposing habitat conservation measures, such as restoring suitable habitats for Asian elephants, establishing ecological corridors between nature reserves, and creating a nature reserve system based on the Asian Elephant National Park to enhance the habitat of Asian elephants. [ABSTRACT FROM AUTHOR]

The blooming industrialization and urbanization is leading to increased mining operations. These intensified mining activities emit heavy metals into the environment, posing serious threats to ecosystems. Hence, this study focused on assessing heavy metal pollution in mining soil, utilizing mosses as bioindicators. The ecological risk, geo-accumulation factor, and contamination factor have been calculated to know the harmful effect of heavy metals on ecosystem. The study covered three distinct mining sites of eastern India within Odisha: Jajpur's Sukinda Valley (SP1, Cr), Keonjhar's Joda-Barbil (SP2, Fe and Mn), and Sundargarh's Koira-Joda (SP3, Fe). The collection of 48 soil samples through random sampling revealed significant variations in heavy metal concentrations. SP1 recorded Cr concentration of 6572 ± 445 mg/kg and Ni of 8042.47 ± 501.38 mg/kg, surpassing eco-toxicological levels. The storage site in SP2 exhibited the highest Fe concentration at 9872 ± 502 mg/kg, and Mn levels in SP3 were at 7884 ± 432 mg/kg. Storage areas in all three regions held the highest concentrations of heavy metals. Mosses in studied area demonstrated as potential bioindicators for monitoring heavy metal pollution. EF and I geo assessments showed Cd, Pb, Hg, and other heavy metal contamination compared to earlier investigations. This study indicated higher ecological risks for Pb, As, Cu, Ni, and Zn. The Hyophila involuta accumulates Mn, Cr, Cd, Pb, Fe, and Hg, while Barbula arcuata accumulates Mn, As, and Cu in SP1. Hyophila involuta and Trematodon longicollis accumulate Mn, Cr, Cd, Pb, Fe, Hg, and Zn in SP2. Trematodon ambiguous accumulates Cd, Fe, and Ni, while Fissidens diversifolius accumulates Mn, Cr, Hg, As, Cu, and Zn in SP3. These findings emphasize the necessity of monitoring heavy metal pollution in contaminated zones using moss as a potential bioindicator., (© 2024. The Author(s), under exclusive licence to Springer Nature Switzerland AG.)

The metal-insulator (MI) transition of vanadium dioxide (VO 2 ) is effectively modulated by oxygen vacancies, which decrease the transition temperature and insulating resistance. Oxygen vacancies in thin films can be driven by oxygen transport using electrochemical potential. This study delves into the role of crystallographic channels in VO 2 in facilitating oxygen transport and the subsequent tuning of electrical properties. A model system is designed with two types of VO 2 thin films: (100)- and (001)-oriented, where channels align parallel and perpendicular to the surface, respectively. Growing an oxygen-deficient TiO 2 layer on these VO 2 films prompted oxygen transport from VO 2 to TiO 2 . Notably, in (001)-VO 2 film, where oxygen ions move along the open channels, the oxygen migration deepens the depleted region beyond that in (100)-VO 2 , leading to more pronounced changes in metal-insulator transition behaviors. The findings emphasize the importance of understanding the intrinsic crystal structure, such as channel pathways, in controlling ionic defects and customizing electrical properties for applications., (© 2024 The Author(s). Small published by Wiley‐VCH GmbH.)

An extensive dataset consisting of adsorption energies of pernicious impurities present in biomass upgrading processes on common catalysts and support materials has been generated. This work aims to inform catalyst and process development for the conversion of biomass-derived feedstocks to fuels and chemicals. A high-throughput workflow was developed to execute density functional theory calculations for a diverse set of atomic (Al, B, Ca, Cl, Fe, K, Mg, Mn, N, Na, P, S, Si, Zn) and molecular (COS, H 2 S, HCl, HCN, K 2 O, KCl, NH 3 ) species on 35 unique surfaces for transition-metal (Ag, Au, Co, Cu, Fe, Ir, Ni, Pd, Pt, Re, Rh, Ru) and metal-oxide (Al 2 O 3 , MgO, anatase-TiO 2 , rutile-TiO 2 , ZnO, ZrO 2 ) catalysts and supports. Approximately 3,000 unique adsorption geometries and corresponding adsorption energies were obtained., (© 2024. The Author(s).)